Compound information
- Natural Products
- ZC1661871
- Molecular Formula
- C9H7Cl2F3N2O
- Molecular Weight
- 285.988752864 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[3-chloro-5-(trifluoromethyl)-2-pyridyl]propanamide
- InChI
- InChI=1S/C9H7Cl2F3N2O/c1-4(10)8(17)16-7-6(11)2-5(3-15-7)9(12,13)14/h2-4H,1H3,(H,15,16,17)/t4-/m0/s1
- InChI Key
- SYJOJINJYYDHFL-BYPYZUCNSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
- Source
- ZINC000003887343
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 2.655 |
| LogS | -3.638 | LogD | 3.375 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.755 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.978 | Caco-2 | -4.576 |
| MDCK | -4.595 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.149 | PPB | 84.249 |
| VD | 5.372 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.65 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.34 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.317 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.538 | CYP2E1 substrate | 0.585 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.218 | CL | 10.721 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.408 | Rat Oral Acute Toxicity | 0.449 |
| FDAMDD | 0.256 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.008 |
| Eye Irritation | 0.04 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.807 | IGC50 | 3.531 |
| LC50FM | 5.031 | LC50DM | 6.16 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.348 |
| NR-AhR | 0.739 | NR-Aromatase | 0.265 |
| NR-ER | 0.362 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.815 | SR-ARE | 0.315 |
| SR-ATAD5 | 0.488 | SR-HSE | 0.527 |
| SR-MMP | 0.128 | SR-p53 | 0.834 |
Similar covalent drugs
No similar covalent drugs found for this compound.